A statistical model for predicting thermal chemical reaction rate

作     者：林正喆 李王尧 宁西京 

作者机构：Institute of Modern PhysicsDepartment of Nuclear Science and TechnologyFudan University Department of PhysicsFudan University State Key Laboratory of Surface PhysicsFudan University 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2014年第23卷第5期

页      面：116-122页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 0704[理学-天文学] 

基　　金：Project supported by the National Natural Science Foundation of China(Grant No.11274073) the Leading Academic Discipline Project of Shanghai,China(Grant No.B107) 

主　　题：chemical reaction rate transition state theory unimolecular reaction bimolecular reaction 

摘      要：A simple model based on the statistics of individual atoms [Europhys. Lett. 94 40002 （2011）] or molecules [Chin. Phys. Lett. 29 080504 （2012）] was used to predict chemical reaction rates without empirical parameters, and its physical basis was further investigated both theoretically and via MD simulations. The model was successfully applied to some reactions of extensive experimental data, showing that the model is significantly better than the conventional transition state theory. It is worth noting that the prediction of the model on ab initio level is much easier than the transition state theory or unimolecular RRKM theory.